[gmx-users] Gromacs 4.5-beta2 forcefield troubles

[Karel Berka]

Hi all,

I am trying to get 4.5-beta2 running on graphic card but mdrun-gpu (gcc
4.1.3) is still complaining about something in forcefields

OPLS - The combination rules of the used force-field do not match the one
supported by OpenMM:  sigma_ij = (sigma_i + sigma_j)/2, eps_ij = sqrt(eps_i
* eps_j). Switch to a force-field that uses these rules in order to simulate
this system using OpenMM.
Amber03 - OpenMM does not support (some) of the provided interaction type(s)
(Improper Dih.)
Gromos96 53a6 - OpenMM does not support (some) of the provided interaction
type(s) (G96 bonds)
Charmm27 - OpenMM does not support (some) of the provided interaction
type(s) (Improper Dih.)

is there any force field which can be used?

-- 
Zdraví skoro zdravý
Karel "Krápník" Berka

****************************************************************
RNDr. Karel Berka, Ph.D.
Palacký University in Olomouc
Faculty of Science
Department of Physical Chemistry
tř. 17. listopadu 1192/12
771 46 Olomouc
tel: +420-585634769
fax: +420-585634769
e-mail: karel.berka at upol.cz

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